prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C115H183ClO25Si4 — CID 11701022

About prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11701022) has the molecular formula C115H183ClO25Si4 and a molecular weight of 2113.50 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
• PubChem CID: 11701022
• Molecular Formula: C115H183ClO25Si4
• Molecular Weight: 2113.50 g/mol
• Exact Mass: 2111.18
• IUPAC Name: prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
• SMILES: C=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]3C[C@H](OC)C[C@@]4(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]5O[C@@](OC)([C@@H](OCc6ccc(OC)cc6)[C@@H]6O[C@H](CC(=C)C[C@@H](/C=C/C(=C)Cl)O[Si](C)(C)C(C)(C)C)[C@@H](OCc7ccc(OC)cc7)[C@H](OCc7ccc(OC)cc7)[C@H]6C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5C)O4)O3)O2)O1
• InChI: InChI=1S/C115H183ClO25Si4/c1-35-58-126-103(120)66-94-64-96(130-83(12)117)69-114(135-94)75-112(23,141-145(36-2,37-3)38-4)67-97(136-114)61-77(6)79(8)104(131-84(13)118)80(9)99(119)65-93-63-95(124-27)68-113(134-93)70-98(139-143(31,32)110(17,18)19)62-91(133-113)42-40-39-41-43-100-81(10)102(140-144(33,34)111(20,21)22)71-115(125-28,137-100)108(129-74-87-49-56-90(123-26)57-50-87)106-82(11)105(127-72-85-45-52-88(121-24)53-46-85)107(128-73-86-47-54-89(122-25)55-48-86)101(132-106)60-76(5)59-92(51-44-78(7)116)138-142(29,30)109(14,15)16/h35,40,42,44-57,79-82,91-98,100-102,104-108H,1,5-7,36-39,41,43,58-75H2,2-4,8-34H3/b42-40-,51-44+/t79-,80-,81+,82-,91+,92-,93+,94-,95+,96+,97+,98+,100-,101-,102+,104+,105-,106-,107-,108+,112+,113+,114-,115-/m1/s1
• InChIKey: LZCGKKDTAURJQW-MWVQFRDESA-N
• XLogP: 25.55
• TPSA: 262.11 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 52
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.50
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11701022) is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

What is the SMILES notation for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The canonical SMILES for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]3C[C@H](OC)C[C@@]4(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]5O[C@@](OC)([C@@H](OCc6ccc(OC)cc6)[C@@H]6O[C@H](CC(=C)C[C@@H](/C=C/C(=C)Cl)O[Si](C)(C)C(C)(C)C)[C@@H](OCc7ccc(OC)cc7)[C@H](OCc7ccc(OC)cc7)[C@H]6C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5C)O4)O3)O2)O1.

What is the InChIKey of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The InChIKey is LZCGKKDTAURJQW-MWVQFRDESA-N. The full InChI is InChI=1S/C115H183ClO25Si4/c1-35-58-126-103(120)66-94-64-96(130-83(12)117)69-114(135-94)75-112(23,141-145(36-2,37-3)38-4)67-97(136-114)61-77(6)79(8)104(131-84(13)118)80(9)99(119)65-93-63-95(124-27)68-113(134-93)70-98(139-143(31,32)110(17,18)19)62-91(133-113)42-40-39-41-43-100-81(10)102(140-144(33,34)111(20,21)22)71-115(125-28,137-100)108(129-74-87-49-56-90(123-26)57-50-87)106-82(11)105(127-72-85-45-52-88(121-24)53-46-85)107(128-73-86-47-54-89(122-25)55-48-86)101(132-106)60-76(5)59-92(51-44-78(7)116)138-142(29,30)109(14,15)16/h35,40,42,44-57,79-82,91-98,100-102,104-108H,1,5-7,36-39,41,43,58-75H2,2-4,8-34H3/b42-40-,51-44+/t79-,80-,81+,82-,91+,92-,93+,94-,95+,96+,97+,98+,100-,101-,102+,104+,105-,106-,107-,108+,112+,113+,114-,115-/m1/s1.

What are the key properties of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 2113.50 g/mol, XLogP of 25.55, 52 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).